(1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

C10H13BrO3 — CID 83813688

IUPAC(1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCC1(CBr)[C@H]2CC[C@]1(C)C(=O)OC2=O
InChIInChI=1S/C10H13BrO3/c1-9-4-3-6(10(9,2)5-11)7(12)14-8(9)13/h6H,3-5H2,1-2H3/t6-,9+,10?/m0/s1
InChIKeyXXLWKJYZTYWDNT-WNHALPOOSA-N
MW261.11 g/mol
LogP1.89
Rot. Bonds1

About (1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

(1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione (PubChem CID 83813688) has the molecular formula C10H13BrO3 and a molecular weight of 261.11 g/mol. Its IUPAC name is (1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
PubChem CID83813688
Molecular FormulaC10H13BrO3
Molecular Weight261.11 g/mol
Exact Mass260.00
IUPAC Name(1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCC1(CBr)[C@H]2CC[C@]1(C)C(=O)OC2=O
InChIInChI=1S/C10H13BrO3/c1-9-4-3-6(10(9,2)5-11)7(12)14-8(9)13/h6H,3-5H2,1-2H3/t6-,9+,10?/m0/s1
InChIKeyXXLWKJYZTYWDNT-WNHALPOOSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one
CID 6559228
1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 16637017
methyl (2Z)-2-[(1S,4S,7S)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]-2-hydroxyacetate
CID 6860848
(1R,3S,4S,7S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 50936536
(1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98043197
[(E)-[(1S,4R,7R)-7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]-(diaminomethylidene)azanium
CID 7126179
(1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one
CID 124893986
(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309185
(1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CID 117059676
(1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
CID 98524070
methyl 2-[7-(bromomethyl)-4,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-2-oxoacetate
CID 4249516
(1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CID 22831477

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione (CID 83813688) is (1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione is CC1(CBr)[C@H]2CC[C@]1(C)C(=O)OC2=O.
What is the InChIKey of (1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is XXLWKJYZTYWDNT-WNHALPOOSA-N. The full InChI is InChI=1S/C10H13BrO3/c1-9-4-3-6(10(9,2)5-11)7(12)14-8(9)13/h6H,3-5H2,1-2H3/t6-,9+,10?/m0/s1.
What are the key properties of (1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
(1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 261.11 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 83813688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).